4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate

C29H44F6O12 — CID 123520350

IUPAC4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F.CCC(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F
InChIInChI=1S/C15H23F3O6.C14H21F3O6/c1-4-14(2,3)13(21)24-10-9-23-12(20)6-5-11(19)22-8-7-15(16,17)18;1-3-10(2)13(20)23-9-8-22-12(19)5-4-11(18)21-7-6-14(15,16)17/h4-10H2,1-3H3;10H,3-9H2,1-2H3
InChIKeyDVVYPQDRVWEOSR-UHFFFAOYSA-N
MW698.65 g/mol
LogP5.18
Rot. Bonds20

About 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate

4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate (PubChem CID 123520350) has the molecular formula C29H44F6O12 and a molecular weight of 698.65 g/mol. Its IUPAC name is 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
PubChem CID123520350
Molecular FormulaC29H44F6O12
Molecular Weight698.65 g/mol
Exact Mass698.27
IUPAC Name4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F.CCC(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F
InChIInChI=1S/C15H23F3O6.C14H21F3O6/c1-4-14(2,3)13(21)24-10-9-23-12(20)6-5-11(19)22-8-7-15(16,17)18;1-3-10(2)13(20)23-9-8-22-12(19)5-4-11(18)21-7-6-14(15,16)17/h4-10H2,1-3H3;10H,3-9H2,1-2H3
InChIKeyDVVYPQDRVWEOSR-UHFFFAOYSA-N
XLogP5.18
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.65
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate?
The IUPAC name of 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate (CID 123520350) is 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate.
What is the SMILES notation for 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate?
The canonical SMILES for 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F.CCC(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F.
What is the InChIKey of 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate?
The InChIKey is DVVYPQDRVWEOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O6.C14H21F3O6/c1-4-14(2,3)13(21)24-10-9-23-12(20)6-5-11(19)22-8-7-15(16,17)18;1-3-10(2)13(20)23-9-8-22-12(19)5-4-11(18)21-7-6-14(15,16)17/h4-10H2,1-3H3;10H,3-9H2,1-2H3.
What are the key properties of 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate?
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate has a molecular weight of 698.65 g/mol, XLogP of 5.18, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate is sourced from PubChem (CID 123520350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).